2-({[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}sulfanyl)acetic acid

• ChemBase ID: 266016
• Molecular Formular: C10H9NO3S2
• Molecular Mass: 255.31336
• Monoisotopic Mass: 255.00238515
• SMILES: c1(cc(no1)CSCC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)CSCc1noc(c1)c1cccs1
• InChI: InChI=1S/C10H9NO3S2/c12-10(13)6-15-5-7-4-8(14-11-7)9-2-1-3-16-9/h1-4H,5-6H2,(H,12,13)
• InChIKey: VGLYOHJYYLANJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}sulfanyl)acetic acid
• Synonyms: 2-({[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}sulfanyl)acetic acid

Database IDs

• MDL Number: MFCD08445240
• PubChem SID: 164321926
• PubChem CID: 16228644

CALCULATED PROPERTIES

• Acid pKa: 3.9589775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04484111
• LogD (pH = 7.4): -1.5883727
• Log P: 1.59376
• Molar Refractivity: 62.7075 cm^3
• Polarizability: 25.079018 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%